REMARK Name = BDB012805 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.278 -0.896 -0.640 0.00 0.00 +0.264 C ATOM 2 N LIG 1 0.898 -0.669 0.060 0.00 0.00 -0.294 N ATOM 3 C LIG 1 2.174 -1.080 -0.516 0.00 0.00 +0.135 C ATOM 4 C LIG 1 3.217 -0.624 0.500 0.00 0.00 +0.126 C ATOM 5 C LIG 1 2.579 0.637 1.089 0.00 0.00 +0.047 C ATOM 6 C LIG 1 1.103 0.262 1.164 0.00 0.00 +0.110 C ATOM 7 O LIG 1 -0.250 -1.413 -1.755 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 12 ATOM 8 C LIG 1 -3.582 0.205 0.442 0.00 0.00 +0.066 A ATOM 9 N LIG 1 -3.055 -0.160 1.617 0.00 0.00 -0.178 NA ATOM 10 N LIG 1 -1.839 -0.628 1.297 0.00 0.00 -0.272 N ATOM 11 H LIG 1 -1.278 -1.038 2.034 0.00 0.00 +0.189 HD ATOM 12 C LIG 1 -1.516 -0.495 -0.024 0.00 0.00 +0.121 A ATOM 13 C LIG 1 -2.663 -0.002 -0.615 0.00 0.00 +0.057 A BRANCH 8 15 ATOM 14 C LIG 1 -5.891 -0.144 -0.469 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -4.980 0.749 0.374 0.00 0.00 +0.033 C ATOM 16 C LIG 1 -5.000 2.186 -0.152 0.00 0.00 +0.014 C ENDBRANCH 8 15 ENDBRANCH 1 12 BRANCH 4 17 ATOM 17 N LIG 1 4.539 -0.429 -0.045 0.00 0.00 -0.266 N ATOM 18 N LIG 1 5.575 -1.110 0.492 0.00 0.00 -0.178 NA ATOM 19 C LIG 1 6.631 -0.702 -0.221 0.00 0.00 +0.149 A ATOM 20 C LIG 1 6.267 0.234 -1.194 0.00 0.00 +0.055 A ATOM 21 BR LIG 1 7.424 1.062 -2.398 0.00 0.00 -0.047 Br ATOM 22 C LIG 1 4.914 0.402 -1.065 0.00 0.00 +0.124 A ENDBRANCH 4 17 TORSDOF 3